1-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-3-(propan-2-yl)urea

• ChemBase ID: 732352
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: C(=O)(NC(C)C)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CC(NC(=O)NCCC1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C16H27N3O2/c1-13(2)18-16(20)17-8-7-14-5-3-9-19(11-14)12-15-6-4-10-21-15/h4,6,10,13-14H,3,5,7-9,11-12H2,1-2H3,(H2,17,18,20)
• InChIKey: GZFGYFSKPPLXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-3-isopropylurea
• Synonyms: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954623
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4788635
• LogD (pH = 7.4): 0.21434343
• Log P: 1.5735966
• Molar Refractivity: 83.977 cm^3
• Polarizability: 32.431705 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -2.78
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 6